USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -8:sc= -0.062 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.0647 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.43 K(o=-4.4,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.95! K(o=-4.4!,f=-7.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0253 K(o=-0.025,f=-1.3!) USER MOD Single : A 30 THR OG1 : rot 70:sc= 0.215 USER MOD Single : A 32 GLN : amide:sc=-0.00798 K(o=-0.008,f=-0.53) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.133 -6.819 -8.560 1.00 0.00 N ATOM 103 CA LYS A 11 -3.268 -7.216 -7.455 1.00 0.00 C ATOM 104 C LYS A 11 -4.089 -7.535 -6.209 1.00 0.00 C ATOM 105 O LYS A 11 -5.102 -6.895 -5.923 1.00 0.00 O ATOM 106 CB LYS A 11 -2.261 -6.107 -7.145 1.00 0.00 C ATOM 107 CG LYS A 11 -0.963 -6.228 -7.924 1.00 0.00 C ATOM 108 CD LYS A 11 -1.195 -6.085 -9.419 1.00 0.00 C ATOM 109 CE LYS A 11 -1.114 -4.631 -9.859 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.837 -4.507 -11.317 1.00 0.00 N ATOM 0 HA LYS A 11 -2.729 -8.115 -7.753 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.718 -5.142 -7.364 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.037 -6.119 -6.078 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.263 -5.462 -7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.502 -7.194 -7.717 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.454 -6.672 -9.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.173 -6.490 -9.677 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.052 -4.128 -9.623 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.330 -4.124 -9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.789 -3.501 -11.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.070 -4.965 -11.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.598 -4.968 -11.855 1.00 0.00 H new ATOM 124 N PRO A 12 -3.644 -8.546 -5.449 1.00 0.00 N ATOM 125 CA PRO A 12 -4.322 -8.971 -4.221 1.00 0.00 C ATOM 126 C PRO A 12 -4.192 -7.943 -3.102 1.00 0.00 C ATOM 127 O PRO A 12 -5.097 -7.786 -2.282 1.00 0.00 O ATOM 128 CB PRO A 12 -3.597 -10.265 -3.845 1.00 0.00 C ATOM 129 CG PRO A 12 -2.248 -10.136 -4.462 1.00 0.00 C ATOM 130 CD PRO A 12 -2.445 -9.353 -5.730 1.00 0.00 C ATOM 0 HA PRO A 12 -5.395 -9.095 -4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.528 -10.380 -2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.125 -11.139 -4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.559 -9.624 -3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.819 -11.116 -4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.582 -8.726 -5.953 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.594 -10.008 -6.588 1.00 0.00 H new ATOM 138 N TYR A 13 -3.062 -7.245 -3.074 1.00 0.00 N ATOM 139 CA TYR A 13 -2.813 -6.233 -2.054 1.00 0.00 C ATOM 140 C TYR A 13 -3.018 -4.830 -2.618 1.00 0.00 C ATOM 141 O TYR A 13 -2.701 -4.562 -3.777 1.00 0.00 O ATOM 142 CB TYR A 13 -1.393 -6.372 -1.504 1.00 0.00 C ATOM 143 CG TYR A 13 -1.060 -7.770 -1.034 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.513 -8.238 0.193 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.291 -8.623 -1.817 1.00 0.00 C ATOM 146 CE1 TYR A 13 -1.210 -9.514 0.627 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.015 -9.901 -1.392 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.446 -10.342 -0.169 1.00 0.00 C ATOM 149 OH TYR A 13 -0.142 -11.614 0.259 1.00 0.00 O ATOM 0 H TYR A 13 -2.304 -7.362 -3.746 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.525 -6.387 -1.243 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.683 -6.079 -2.277 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.265 -5.678 -0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.112 -7.593 0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.074 -8.281 -2.774 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.569 -9.861 1.584 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.612 -10.552 -2.014 1.00 0.00 H new ATOM 0 HH TYR A 13 0.402 -12.066 -0.419 1.00 0.00 H new ATOM 159 N ARG A 14 -3.549 -3.938 -1.788 1.00 0.00 N ATOM 160 CA ARG A 14 -3.797 -2.563 -2.202 1.00 0.00 C ATOM 161 C ARG A 14 -3.694 -1.611 -1.014 1.00 0.00 C ATOM 162 O ARG A 14 -3.869 -2.014 0.136 1.00 0.00 O ATOM 163 CB ARG A 14 -5.179 -2.443 -2.846 1.00 0.00 C ATOM 164 CG ARG A 14 -5.530 -1.027 -3.275 1.00 0.00 C ATOM 165 CD ARG A 14 -6.692 -1.014 -4.256 1.00 0.00 C ATOM 166 NE ARG A 14 -7.944 -1.429 -3.628 1.00 0.00 N ATOM 167 CZ ARG A 14 -9.042 -1.736 -4.309 1.00 0.00 C ATOM 168 NH1 ARG A 14 -9.042 -1.676 -5.634 1.00 0.00 N ATOM 169 NH2 ARG A 14 -10.142 -2.105 -3.666 1.00 0.00 N ATOM 0 H ARG A 14 -3.816 -4.143 -0.825 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.037 -2.288 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.224 -3.099 -3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.931 -2.797 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.786 -0.433 -2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.660 -0.558 -3.734 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.808 -0.011 -4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.468 -1.677 -5.092 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.977 -1.486 -2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.198 -1.394 -6.132 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.886 -1.912 -6.155 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.145 -2.153 -2.647 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.985 -2.340 -4.190 1.00 0.00 H new ATOM 183 N CYS A 15 -3.407 -0.345 -1.300 1.00 0.00 N ATOM 184 CA CYS A 15 -3.279 0.665 -0.256 1.00 0.00 C ATOM 185 C CYS A 15 -4.606 1.383 -0.028 1.00 0.00 C ATOM 186 O CYS A 15 -5.254 1.827 -0.975 1.00 0.00 O ATOM 187 CB CYS A 15 -2.196 1.679 -0.629 1.00 0.00 C ATOM 188 SG CYS A 15 -1.640 2.719 0.760 1.00 0.00 S ATOM 0 H CYS A 15 -3.259 0.006 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.994 0.162 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.337 1.144 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.575 2.323 -1.422 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.404 2.511 1.791 1.00 0.00 H new ATOM 193 N ALA A 16 -5.004 1.491 1.236 1.00 0.00 N ATOM 194 CA ALA A 16 -6.252 2.156 1.589 1.00 0.00 C ATOM 195 C ALA A 16 -6.049 3.659 1.741 1.00 0.00 C ATOM 196 O ALA A 16 -7.001 4.402 1.978 1.00 0.00 O ATOM 197 CB ALA A 16 -6.820 1.565 2.871 1.00 0.00 C ATOM 0 H ALA A 16 -4.480 1.127 2.032 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.964 1.993 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.752 2.071 3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.012 0.502 2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.104 1.699 3.682 1.00 0.00 H new ATOM 203 N GLU A 17 -4.803 4.101 1.604 1.00 0.00 N ATOM 204 CA GLU A 17 -4.476 5.516 1.729 1.00 0.00 C ATOM 205 C GLU A 17 -4.602 6.224 0.382 1.00 0.00 C ATOM 206 O GLU A 17 -5.379 7.167 0.234 1.00 0.00 O ATOM 207 CB GLU A 17 -3.058 5.689 2.278 1.00 0.00 C ATOM 208 CG GLU A 17 -2.955 5.465 3.777 1.00 0.00 C ATOM 209 CD GLU A 17 -2.726 4.009 4.134 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.121 3.132 3.337 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.152 3.746 5.212 1.00 0.00 O ATOM 0 H GLU A 17 -4.003 3.499 1.406 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.184 5.966 2.425 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.392 4.992 1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.707 6.694 2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.137 6.066 4.175 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.870 5.813 4.257 1.00 0.00 H new ATOM 218 N CYS A 18 -3.831 5.762 -0.596 1.00 0.00 N ATOM 219 CA CYS A 18 -3.854 6.349 -1.931 1.00 0.00 C ATOM 220 C CYS A 18 -4.608 5.451 -2.907 1.00 0.00 C ATOM 221 O CYS A 18 -5.486 5.909 -3.637 1.00 0.00 O ATOM 222 CB CYS A 18 -2.427 6.582 -2.432 1.00 0.00 C ATOM 223 SG CYS A 18 -1.370 5.100 -2.382 1.00 0.00 S ATOM 0 H CYS A 18 -3.182 4.982 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.372 7.306 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.469 6.951 -3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.965 7.365 -1.830 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.185 5.397 -2.826 1.00 0.00 H new ATOM 228 N GLY A 19 -4.257 4.169 -2.915 1.00 0.00 N ATOM 229 CA GLY A 19 -4.910 3.227 -3.805 1.00 0.00 C ATOM 230 C GLY A 19 -3.937 2.557 -4.756 1.00 0.00 C ATOM 231 O GLY A 19 -4.244 2.357 -5.931 1.00 0.00 O ATOM 0 H GLY A 19 -3.532 3.766 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.418 2.465 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.676 3.747 -4.380 1.00 0.00 H new ATOM 235 N LYS A 20 -2.759 2.211 -4.247 1.00 0.00 N ATOM 236 CA LYS A 20 -1.737 1.561 -5.058 1.00 0.00 C ATOM 237 C LYS A 20 -1.889 0.044 -5.012 1.00 0.00 C ATOM 238 O LYS A 20 -2.349 -0.513 -4.016 1.00 0.00 O ATOM 239 CB LYS A 20 -0.342 1.959 -4.572 1.00 0.00 C ATOM 240 CG LYS A 20 0.774 1.536 -5.512 1.00 0.00 C ATOM 241 CD LYS A 20 1.954 2.491 -5.442 1.00 0.00 C ATOM 242 CE LYS A 20 3.087 2.045 -6.354 1.00 0.00 C ATOM 243 NZ LYS A 20 4.108 3.114 -6.534 1.00 0.00 N ATOM 0 H LYS A 20 -2.489 2.370 -3.276 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.864 1.890 -6.089 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.306 3.041 -4.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.168 1.515 -3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.104 0.529 -5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.396 1.498 -6.534 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.630 3.492 -5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.314 2.551 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.561 1.157 -5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.681 1.763 -7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.863 2.771 -7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.661 3.953 -6.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.514 3.366 -5.610 1.00 0.00 H new ATOM 257 N ALA A 21 -1.499 -0.619 -6.096 1.00 0.00 N ATOM 258 CA ALA A 21 -1.589 -2.071 -6.177 1.00 0.00 C ATOM 259 C ALA A 21 -0.243 -2.722 -5.876 1.00 0.00 C ATOM 260 O ALA A 21 0.803 -2.237 -6.309 1.00 0.00 O ATOM 261 CB ALA A 21 -2.087 -2.493 -7.551 1.00 0.00 C ATOM 0 H ALA A 21 -1.118 -0.173 -6.930 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.302 -2.409 -5.425 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.149 -3.580 -7.597 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.074 -2.065 -7.728 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.395 -2.136 -8.314 1.00 0.00 H new ATOM 267 N PHE A 22 -0.276 -3.823 -5.132 1.00 0.00 N ATOM 268 CA PHE A 22 0.942 -4.540 -4.773 1.00 0.00 C ATOM 269 C PHE A 22 0.757 -6.045 -4.942 1.00 0.00 C ATOM 270 O PHE A 22 -0.338 -6.573 -4.751 1.00 0.00 O ATOM 271 CB PHE A 22 1.339 -4.222 -3.330 1.00 0.00 C ATOM 272 CG PHE A 22 1.480 -2.752 -3.057 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.366 -1.974 -2.783 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.726 -2.147 -3.073 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.493 -0.621 -2.532 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.860 -0.794 -2.822 1.00 0.00 C ATOM 277 CZ PHE A 22 1.742 -0.031 -2.551 1.00 0.00 C ATOM 0 H PHE A 22 -1.133 -4.238 -4.766 1.00 0.00 H new ATOM 0 HA PHE A 22 1.738 -4.212 -5.442 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.591 -4.638 -2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.283 -4.718 -3.104 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.613 -2.431 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.604 -2.740 -3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.383 -0.026 -2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.837 -0.335 -2.838 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.844 1.026 -2.354 1.00 0.00 H new ATOM 287 N THR A 23 1.838 -6.731 -5.302 1.00 0.00 N ATOM 288 CA THR A 23 1.796 -8.174 -5.499 1.00 0.00 C ATOM 289 C THR A 23 2.228 -8.914 -4.238 1.00 0.00 C ATOM 290 O THR A 23 1.911 -10.089 -4.057 1.00 0.00 O ATOM 291 CB THR A 23 2.698 -8.608 -6.670 1.00 0.00 C ATOM 292 OG1 THR A 23 2.650 -10.031 -6.824 1.00 0.00 O ATOM 293 CG2 THR A 23 4.135 -8.166 -6.438 1.00 0.00 C ATOM 0 H THR A 23 2.753 -6.310 -5.463 1.00 0.00 H new ATOM 0 HA THR A 23 0.763 -8.431 -5.732 1.00 0.00 H new ATOM 0 HB THR A 23 2.330 -8.132 -7.579 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.225 -10.299 -7.571 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.753 -8.483 -7.278 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.172 -7.080 -6.350 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.511 -8.617 -5.520 1.00 0.00 H new ATOM 301 N ASP A 24 2.954 -8.218 -3.369 1.00 0.00 N ATOM 302 CA ASP A 24 3.429 -8.809 -2.124 1.00 0.00 C ATOM 303 C ASP A 24 3.304 -7.819 -0.970 1.00 0.00 C ATOM 304 O ASP A 24 3.583 -6.630 -1.127 1.00 0.00 O ATOM 305 CB ASP A 24 4.883 -9.260 -2.270 1.00 0.00 C ATOM 306 CG ASP A 24 5.266 -10.318 -1.254 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.359 -11.017 -0.755 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.472 -10.447 -0.957 1.00 0.00 O ATOM 0 H ASP A 24 3.226 -7.244 -3.504 1.00 0.00 H new ATOM 0 HA ASP A 24 2.808 -9.677 -1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.040 -9.652 -3.275 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.541 -8.398 -2.158 1.00 0.00 H new ATOM 313 N ARG A 25 2.881 -8.316 0.187 1.00 0.00 N ATOM 314 CA ARG A 25 2.717 -7.474 1.366 1.00 0.00 C ATOM 315 C ARG A 25 3.973 -6.645 1.622 1.00 0.00 C ATOM 316 O ARG A 25 3.906 -5.422 1.745 1.00 0.00 O ATOM 317 CB ARG A 25 2.402 -8.333 2.593 1.00 0.00 C ATOM 318 CG ARG A 25 0.920 -8.617 2.773 1.00 0.00 C ATOM 319 CD ARG A 25 0.584 -8.919 4.225 1.00 0.00 C ATOM 320 NE ARG A 25 -0.794 -9.376 4.384 1.00 0.00 N ATOM 321 CZ ARG A 25 -1.173 -10.639 4.225 1.00 0.00 C ATOM 322 NH1 ARG A 25 -0.281 -11.566 3.905 1.00 0.00 N ATOM 323 NH2 ARG A 25 -2.446 -10.977 4.387 1.00 0.00 N ATOM 0 H ARG A 25 2.645 -9.298 0.334 1.00 0.00 H new ATOM 0 HA ARG A 25 1.885 -6.794 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.937 -9.279 2.511 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.778 -7.830 3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.340 -7.758 2.435 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.632 -9.462 2.148 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.265 -9.681 4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.741 -8.024 4.827 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.505 -8.687 4.631 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.698 -11.310 3.780 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.574 -12.535 3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.135 -10.266 4.634 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.736 -11.947 4.265 1.00 0.00 H new ATOM 337 N SER A 26 5.115 -7.320 1.700 1.00 0.00 N ATOM 338 CA SER A 26 6.385 -6.646 1.945 1.00 0.00 C ATOM 339 C SER A 26 6.471 -5.345 1.154 1.00 0.00 C ATOM 340 O SER A 26 6.728 -4.280 1.715 1.00 0.00 O ATOM 341 CB SER A 26 7.552 -7.562 1.571 1.00 0.00 C ATOM 342 OG SER A 26 8.796 -6.916 1.786 1.00 0.00 O ATOM 0 H SER A 26 5.187 -8.332 1.597 1.00 0.00 H new ATOM 0 HA SER A 26 6.444 -6.409 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.506 -8.476 2.164 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.467 -7.856 0.525 1.00 0.00 H new ATOM 0 HG SER A 26 9.526 -7.522 1.541 1.00 0.00 H new ATOM 348 N ASN A 27 6.254 -5.439 -0.154 1.00 0.00 N ATOM 349 CA ASN A 27 6.307 -4.269 -1.024 1.00 0.00 C ATOM 350 C ASN A 27 5.324 -3.200 -0.557 1.00 0.00 C ATOM 351 O ASN A 27 5.653 -2.013 -0.519 1.00 0.00 O ATOM 352 CB ASN A 27 5.997 -4.668 -2.468 1.00 0.00 C ATOM 353 CG ASN A 27 7.145 -5.413 -3.121 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.307 -5.227 -2.759 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.824 -6.263 -4.090 1.00 0.00 N ATOM 0 H ASN A 27 6.040 -6.313 -0.635 1.00 0.00 H new ATOM 0 HA ASN A 27 7.315 -3.856 -0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.105 -5.294 -2.486 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.771 -3.774 -3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.554 -6.793 -4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.847 -6.386 -4.358 1.00 0.00 H new ATOM 362 N LEU A 28 4.117 -3.627 -0.204 1.00 0.00 N ATOM 363 CA LEU A 28 3.086 -2.706 0.261 1.00 0.00 C ATOM 364 C LEU A 28 3.526 -1.993 1.535 1.00 0.00 C ATOM 365 O LEU A 28 3.425 -0.771 1.642 1.00 0.00 O ATOM 366 CB LEU A 28 1.777 -3.459 0.510 1.00 0.00 C ATOM 367 CG LEU A 28 0.689 -2.685 1.256 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.218 -1.497 0.431 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.479 -3.599 1.593 1.00 0.00 C ATOM 0 H LEU A 28 3.828 -4.605 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 28 2.926 -1.957 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.375 -3.776 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.003 -4.364 1.074 1.00 0.00 H new ATOM 0 HG LEU A 28 1.111 -2.309 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.556 -0.958 0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.059 -0.830 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.187 -1.850 -0.517 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.244 -3.032 2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.901 -4.005 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.131 -4.417 2.224 1.00 0.00 H new ATOM 381 N PHE A 29 4.017 -2.765 2.499 1.00 0.00 N ATOM 382 CA PHE A 29 4.474 -2.207 3.767 1.00 0.00 C ATOM 383 C PHE A 29 5.514 -1.114 3.536 1.00 0.00 C ATOM 384 O PHE A 29 5.467 -0.054 4.161 1.00 0.00 O ATOM 385 CB PHE A 29 5.063 -3.309 4.650 1.00 0.00 C ATOM 386 CG PHE A 29 4.026 -4.091 5.404 1.00 0.00 C ATOM 387 CD1 PHE A 29 3.433 -3.566 6.540 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.645 -5.353 4.976 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.478 -4.284 7.236 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.691 -6.075 5.667 1.00 0.00 C ATOM 391 CZ PHE A 29 2.108 -5.540 6.799 1.00 0.00 C ATOM 0 H PHE A 29 4.109 -3.778 2.427 1.00 0.00 H new ATOM 0 HA PHE A 29 3.615 -1.766 4.273 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.641 -3.992 4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.757 -2.862 5.361 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.720 -2.584 6.886 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.099 -5.777 4.092 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.022 -3.863 8.120 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.401 -7.057 5.322 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.364 -6.104 7.342 1.00 0.00 H new ATOM 401 N THR A 30 6.454 -1.380 2.634 1.00 0.00 N ATOM 402 CA THR A 30 7.506 -0.422 2.321 1.00 0.00 C ATOM 403 C THR A 30 6.923 0.878 1.778 1.00 0.00 C ATOM 404 O THR A 30 7.413 1.965 2.082 1.00 0.00 O ATOM 405 CB THR A 30 8.500 -0.995 1.294 1.00 0.00 C ATOM 406 OG1 THR A 30 9.068 -2.213 1.787 1.00 0.00 O ATOM 407 CG2 THR A 30 9.609 0.005 0.998 1.00 0.00 C ATOM 0 H THR A 30 6.508 -2.252 2.107 1.00 0.00 H new ATOM 0 HA THR A 30 8.035 -0.218 3.252 1.00 0.00 H new ATOM 0 HB THR A 30 7.958 -1.196 0.370 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.383 -2.914 1.794 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.299 -0.422 0.270 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.176 0.920 0.594 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.148 0.234 1.918 1.00 0.00 H new ATOM 415 N HIS A 31 5.872 0.758 0.972 1.00 0.00 N ATOM 416 CA HIS A 31 5.221 1.924 0.387 1.00 0.00 C ATOM 417 C HIS A 31 4.475 2.722 1.453 1.00 0.00 C ATOM 418 O HIS A 31 4.607 3.943 1.532 1.00 0.00 O ATOM 419 CB HIS A 31 4.252 1.495 -0.715 1.00 0.00 C ATOM 420 CG HIS A 31 3.151 2.479 -0.962 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.293 3.579 -1.781 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.882 2.523 -0.493 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.161 4.258 -1.804 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.287 3.638 -1.031 1.00 0.00 N ATOM 0 H HIS A 31 5.454 -0.135 0.710 1.00 0.00 H new ATOM 0 HA HIS A 31 5.993 2.561 -0.046 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.809 1.347 -1.640 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.815 0.533 -0.448 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.423 1.813 0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.980 5.166 -2.360 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.327 3.938 -0.861 1.00 0.00 H new ATOM 432 N GLN A 32 3.693 2.023 2.269 1.00 0.00 N ATOM 433 CA GLN A 32 2.926 2.667 3.329 1.00 0.00 C ATOM 434 C GLN A 32 3.782 3.681 4.081 1.00 0.00 C ATOM 435 O GLN A 32 3.262 4.596 4.720 1.00 0.00 O ATOM 436 CB GLN A 32 2.380 1.620 4.301 1.00 0.00 C ATOM 437 CG GLN A 32 1.063 1.004 3.857 1.00 0.00 C ATOM 438 CD GLN A 32 0.228 0.510 5.021 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.752 0.213 6.095 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.081 0.420 4.815 1.00 0.00 N ATOM 0 H GLN A 32 3.574 1.011 2.217 1.00 0.00 H new ATOM 0 HA GLN A 32 2.090 3.195 2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.119 0.828 4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.244 2.081 5.279 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.493 1.742 3.293 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.265 0.173 3.181 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.474 0.677 3.909 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.694 0.094 5.563 1.00 0.00 H new ATOM 449 N LYS A 33 5.097 3.511 4.003 1.00 0.00 N ATOM 450 CA LYS A 33 6.027 4.410 4.676 1.00 0.00 C ATOM 451 C LYS A 33 5.668 5.867 4.402 1.00 0.00 C ATOM 452 O LYS A 33 5.615 6.686 5.320 1.00 0.00 O ATOM 453 CB LYS A 33 7.460 4.132 4.218 1.00 0.00 C ATOM 454 CG LYS A 33 8.103 2.948 4.919 1.00 0.00 C ATOM 455 CD LYS A 33 9.595 2.878 4.641 1.00 0.00 C ATOM 456 CE LYS A 33 10.133 1.468 4.829 1.00 0.00 C ATOM 457 NZ LYS A 33 10.450 1.181 6.256 1.00 0.00 N ATOM 0 H LYS A 33 5.544 2.758 3.480 1.00 0.00 H new ATOM 0 HA LYS A 33 5.955 4.231 5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.460 3.951 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.067 5.020 4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.935 3.025 5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.627 2.025 4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.792 3.210 3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.122 3.561 5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.399 0.748 4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.031 1.338 4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.814 0.211 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.169 1.852 6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.588 1.280 6.830 1.00 0.00 H new ATOM 471 N ILE A 34 5.422 6.183 3.135 1.00 0.00 N ATOM 472 CA ILE A 34 5.067 7.541 2.741 1.00 0.00 C ATOM 473 C ILE A 34 3.826 8.021 3.486 1.00 0.00 C ATOM 474 O ILE A 34 3.611 9.223 3.646 1.00 0.00 O ATOM 475 CB ILE A 34 4.812 7.640 1.226 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.547 6.868 0.847 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.012 7.112 0.452 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.909 7.346 -0.439 1.00 0.00 C ATOM 0 H ILE A 34 5.462 5.517 2.364 1.00 0.00 H new ATOM 0 HA ILE A 34 5.914 8.177 3.000 1.00 0.00 H new ATOM 0 HB ILE A 34 4.667 8.688 0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.792 5.810 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.822 6.954 1.657 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.817 7.188 -0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.894 7.701 0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.185 6.069 0.716 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.018 6.754 -0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.632 8.396 -0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.617 7.234 -1.260 1.00 0.00 H new ATOM 490 N HIS A 35 3.011 7.074 3.941 1.00 0.00 N ATOM 491 CA HIS A 35 1.792 7.401 4.671 1.00 0.00 C ATOM 492 C HIS A 35 2.044 7.402 6.176 1.00 0.00 C ATOM 493 O HIS A 35 1.155 7.081 6.966 1.00 0.00 O ATOM 494 CB HIS A 35 0.684 6.404 4.328 1.00 0.00 C ATOM 495 CG HIS A 35 0.237 6.473 2.901 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.409 7.568 2.367 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.348 5.576 1.894 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.678 7.340 1.094 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.229 6.138 0.782 1.00 0.00 N ATOM 0 H HIS A 35 3.173 6.075 3.817 1.00 0.00 H new ATOM 0 HA HIS A 35 1.476 8.401 4.373 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.036 5.395 4.541 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.172 6.587 4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.805 4.599 1.954 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.180 8.021 0.423 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.299 5.699 -0.136 1.00 0.00 H new